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NpCu2HgH6

Alexandria ALEX

Alex-ID: agm007999948 · Space group: Cmcm (#63)

Basic Information

Formula
NpCu2HgH6
Alex-ID
agm007999948
Elements
4
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
207.38
ų
Cell a
7.0360
Å
Cell b
7.0360
Å
Cell c
4.3078
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCu2HgH6
Np
2.00 · 10.0%
Cu
4.00 · 20.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2546
eV/atom
Formation energy
0.0864
eV/atom
Corrected total energy
-80.3926
eV
Raw total energy
-80.3926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
15.7939
Total magnetisation
7.0403
μB

Additional Information

Prototype ID

ABC2D6_571_spg15

Decomposition

NpH3 Hg Cu HgH4

Computed at

2024-10-21 22:40:57.386204

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007999948).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007999948
data_agm007999948
_cell_length_a     7.03604
_cell_length_b     7.03604
_cell_length_c     4.30777
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.48242
_cell_volume       207.38257
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Np1 Np 0.16306 0.83694 0.25000 1.00000
  Np2 Np 0.83694 0.16306 0.75000 1.00000
  Cu1 Cu 0.83531 0.68338 0.75000 1.00000
  Cu2 Cu 0.31662 0.16469 0.75000 1.00000
  Cu3 Cu 0.16469 0.31662 0.25000 1.00000
  Cu4 Cu 0.68338 0.83531 0.25000 1.00000
  Hg1 Hg 0.60033 0.39967 0.25000 1.00000
  Hg2 Hg 0.39967 0.60033 0.75000 1.00000
  H1 H 0.45385 0.78446 0.25000 1.00000
  H2 H 0.21554 0.54615 0.25000 1.00000
  H3 H 0.54615 0.21554 0.75000 1.00000
  H4 H 0.78446 0.45385 0.75000 1.00000
  H5 H 0.87215 0.87215 0.00000 1.00000
  H6 H 0.12785 0.12785 0.50000 1.00000
  H7 H 0.12785 0.12785 0.00000 1.00000
  H8 H 0.87215 0.87215 0.50000 1.00000
  H9 H 0.69514 0.07305 0.25000 1.00000
  H10 H 0.92695 0.30486 0.25000 1.00000
  H11 H 0.30486 0.92695 0.75000 1.00000
  H12 H 0.07305 0.69514 0.75000 1.00000
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